REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fe4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.253 nan 4.420 nan 0.000 0.269 2 P C -0.969 176.272 177.300 -0.098 0.000 1.209 2 P CA 0.339 63.395 63.100 -0.073 0.000 0.776 2 P CB 0.610 32.272 31.700 -0.064 0.000 0.876 3 K N 2.613 122.905 120.400 -0.179 0.000 2.425 3 K HA 0.343 4.664 4.320 0.000 0.000 0.259 3 K C -0.242 176.248 176.600 -0.184 0.000 0.978 3 K CA -0.545 55.684 56.287 -0.096 0.000 0.883 3 K CB 1.005 33.480 32.500 -0.041 0.000 1.110 3 K HN 0.557 nan 8.250 nan 0.000 0.436 4 H N 1.792 120.935 119.070 0.121 0.000 2.502 4 H HA 0.333 4.889 4.556 0.000 0.000 0.338 4 H C -0.479 174.876 175.328 0.045 0.000 1.155 4 H CA -0.470 55.638 56.048 0.100 0.000 1.237 4 H CB 1.858 31.783 29.762 0.272 0.000 1.534 4 H HN 0.538 nan 8.280 nan 0.000 0.523 5 E N 1.811 121.974 120.200 -0.060 0.000 2.256 5 E HA 0.350 4.700 4.350 0.000 0.000 0.268 5 E C -1.142 175.317 176.600 -0.235 0.000 0.877 5 E CA -0.452 55.914 56.400 -0.056 0.000 0.757 5 E CB 2.037 31.670 29.700 -0.113 0.000 1.183 5 E HN 0.265 nan 8.360 nan 0.000 0.418 6 F N 0.456 120.464 119.950 0.095 0.000 2.593 6 F HA 0.375 4.902 4.527 0.000 0.000 0.320 6 F C 0.407 176.241 175.800 0.055 0.000 1.060 6 F CA -0.904 57.160 58.000 0.106 0.000 0.940 6 F CB 2.213 41.285 39.000 0.119 0.000 1.268 6 F HN 0.228 nan 8.300 nan 0.000 0.475 7 S N 1.416 117.268 115.700 0.253 0.000 2.442 7 S HA 0.787 5.257 4.470 0.000 0.000 0.297 7 S C -1.333 173.350 174.600 0.138 0.000 1.131 7 S CA -0.406 57.880 58.200 0.144 0.000 1.092 7 S CB 0.612 63.868 63.200 0.094 0.000 0.998 7 S HN 0.407 nan 8.310 nan 0.000 0.478 8 V N 5.452 125.421 119.914 0.091 0.000 2.569 8 V HA 0.310 4.430 4.120 0.000 0.000 0.301 8 V C -0.536 175.580 176.094 0.036 0.000 1.044 8 V CA -1.020 61.313 62.300 0.054 0.000 0.874 8 V CB 1.962 33.803 31.823 0.030 0.000 1.002 8 V HN 0.963 nan 8.190 nan 0.000 0.424 9 D N 5.020 125.436 120.400 0.027 0.000 2.671 9 D HA 0.100 4.740 4.640 0.000 0.000 0.228 9 D C 0.134 176.442 176.300 0.012 0.000 1.102 9 D CA -0.220 53.792 54.000 0.020 0.000 1.044 9 D CB 0.329 41.140 40.800 0.018 0.000 1.113 9 D HN 0.469 nan 8.370 nan 0.000 0.480 10 M N 0.634 120.242 119.600 0.013 0.000 2.217 10 M HA 0.143 4.623 4.480 0.000 0.000 0.354 10 M C 1.298 177.604 176.300 0.010 0.000 1.225 10 M CA -0.096 55.210 55.300 0.009 0.000 1.137 10 M CB 1.443 34.050 32.600 0.011 0.000 1.576 10 M HN 0.167 nan 8.290 nan 0.000 0.461 11 T N -2.387 112.171 114.554 0.007 0.000 2.975 11 T HA 0.261 4.611 4.350 0.000 0.000 0.257 11 T C 0.370 175.074 174.700 0.007 0.000 1.003 11 T CA -0.221 61.884 62.100 0.008 0.000 0.932 11 T CB -0.164 68.707 68.868 0.006 0.000 1.087 11 T HN 0.866 nan 8.240 nan 0.000 0.512 12 C N -0.962 118.342 119.300 0.007 0.000 3.323 12 C HA 0.912 5.372 4.460 0.000 0.000 0.324 12 C C 2.140 177.135 174.990 0.009 0.000 1.428 12 C CA -0.187 58.835 59.018 0.007 0.000 1.368 12 C CB 1.087 28.830 27.740 0.005 0.000 1.731 12 C HN 0.273 nan 8.230 nan 0.000 0.455 13 G N 0.650 109.456 108.800 0.010 0.000 2.450 13 G HA2 0.131 4.091 3.960 0.000 0.000 0.220 13 G HA3 0.131 4.091 3.960 0.000 0.000 0.220 13 G C 1.444 176.350 174.900 0.010 0.000 1.130 13 G CA 1.391 46.499 45.100 0.012 0.000 0.760 13 G HN 1.596 nan 8.290 nan 0.000 0.557 14 G N 0.028 108.832 108.800 0.006 0.000 2.432 14 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 14 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 14 G C 1.823 176.723 174.900 -0.001 0.000 1.135 14 G CA 1.245 46.346 45.100 0.003 0.000 0.767 14 G HN 0.453 nan 8.290 nan 0.000 0.550 15 C N 0.765 120.065 119.300 -0.000 0.000 2.429 15 C HA 0.177 4.637 4.460 0.000 0.000 0.277 15 C C 3.528 178.514 174.990 -0.006 0.000 1.262 15 C CA 0.880 59.895 59.018 -0.005 0.000 1.733 15 C CB -0.875 26.864 27.740 -0.002 0.000 2.010 15 C HN 0.569 nan 8.230 nan 0.000 0.483 16 A N 0.595 123.418 122.820 0.004 0.000 1.898 16 A HA -0.190 4.130 4.320 0.000 0.000 0.216 16 A C 1.985 179.576 177.584 0.011 0.000 1.181 16 A CA 1.649 53.694 52.037 0.012 0.000 0.620 16 A CB -0.551 18.466 19.000 0.028 0.000 0.819 16 A HN 0.721 nan 8.150 nan 0.000 0.442 17 E N -0.125 120.082 120.200 0.011 0.000 2.077 17 E HA -0.123 4.227 4.350 0.000 0.000 0.193 17 E C 2.271 178.866 176.600 -0.007 0.000 0.989 17 E CA 0.971 57.379 56.400 0.012 0.000 0.800 17 E CB -0.300 29.407 29.700 0.012 0.000 0.746 17 E HN 0.623 nan 8.360 nan 0.000 0.452 18 A N 0.995 123.804 122.820 -0.019 0.000 1.930 18 A HA -0.118 4.202 4.320 0.000 0.000 0.217 18 A C 2.488 180.033 177.584 -0.065 0.000 1.175 18 A CA 0.966 52.981 52.037 -0.036 0.000 0.627 18 A CB -0.516 18.464 19.000 -0.033 0.000 0.815 18 A HN 0.110 nan 8.150 nan 0.000 0.443 19 V N -0.417 119.453 119.914 -0.074 0.000 2.358 19 V HA -0.204 3.916 4.120 0.000 0.000 0.246 19 V C 2.827 178.800 176.094 -0.203 0.000 1.047 19 V CA 2.259 64.481 62.300 -0.129 0.000 1.035 19 V CB -0.645 31.114 31.823 -0.107 0.000 0.658 19 V HN 0.682 nan 8.190 nan 0.000 0.452 20 S N -0.340 115.278 115.700 -0.137 0.000 2.368 20 S HA -0.220 4.250 4.470 0.000 0.000 0.225 20 S C 2.193 176.730 174.600 -0.104 0.000 1.030 20 S CA 1.551 59.672 58.200 -0.132 0.000 0.999 20 S CB -0.238 63.012 63.200 0.083 0.000 0.844 20 S HN 0.550 nan 8.310 nan 0.000 0.459 21 R N 0.426 120.889 120.500 -0.061 0.000 2.081 21 R HA -0.075 4.265 4.340 0.000 0.000 0.235 21 R C 2.446 178.701 176.300 -0.075 0.000 1.131 21 R CA 1.756 57.830 56.100 -0.044 0.000 0.960 21 R CB -0.854 29.428 30.300 -0.030 0.000 0.856 21 R HN 0.602 nan 8.270 nan 0.000 0.436 22 V N -1.149 118.698 119.914 -0.111 0.000 2.515 22 V HA -0.124 3.996 4.120 0.000 0.000 0.250 22 V C 2.047 178.048 176.094 -0.155 0.000 1.058 22 V CA 1.464 63.691 62.300 -0.122 0.000 1.064 22 V CB -0.619 31.125 31.823 -0.132 0.000 0.675 22 V HN 0.181 nan 8.190 nan 0.000 0.461 23 L N 0.568 121.653 121.223 -0.231 0.000 2.109 23 L HA -0.049 4.291 4.340 0.000 0.000 0.207 23 L C 2.625 179.432 176.870 -0.105 0.000 1.086 23 L CA 1.999 56.679 54.840 -0.266 0.000 0.760 23 L CB -0.815 40.874 42.059 -0.616 0.000 0.910 23 L HN 0.399 nan 8.230 nan 0.000 0.437 24 N N 0.022 118.694 118.700 -0.047 0.000 2.166 24 N HA -0.226 4.514 4.740 0.000 0.000 0.186 24 N C 1.837 177.357 175.510 0.018 0.000 1.019 24 N CA 0.863 53.946 53.050 0.055 0.000 0.856 24 N CB 0.034 38.563 38.487 0.071 0.000 0.993 24 N HN 0.258 nan 8.380 nan 0.000 0.426 25 K N 0.978 121.365 120.400 -0.022 0.000 2.097 25 K HA -0.115 4.205 4.320 0.000 0.000 0.205 25 K C 2.032 178.611 176.600 -0.034 0.000 1.050 25 K CA 0.688 56.959 56.287 -0.026 0.000 0.938 25 K CB -0.005 32.469 32.500 -0.043 0.000 0.718 25 K HN 0.052 nan 8.250 nan 0.000 0.442 26 L N 0.247 121.432 121.223 -0.063 0.000 2.027 26 L HA 0.086 4.426 4.340 0.000 0.000 0.206 26 L C 0.727 177.584 176.870 -0.021 0.000 1.074 26 L CA 2.065 56.847 54.840 -0.097 0.000 0.745 26 L CB -0.611 41.337 42.059 -0.186 0.000 0.898 26 L HN 0.436 nan 8.230 nan 0.000 0.433 27 G N -2.081 106.741 108.800 0.037 0.000 2.795 27 G HA2 0.247 4.207 3.960 0.000 0.000 0.664 27 G HA3 0.247 4.207 3.960 0.000 0.000 0.664 27 G C 0.635 175.667 174.900 0.221 0.000 1.381 27 G CA -0.448 44.719 45.100 0.111 0.000 0.853 27 G HN 1.488 nan 8.290 nan 0.000 0.545 28 G N -2.487 106.423 108.800 0.185 0.000 2.273 28 G HA2 0.285 4.245 3.960 0.000 0.000 0.280 28 G HA3 0.285 4.245 3.960 0.000 0.000 0.280 28 G C 0.797 175.818 174.900 0.201 0.000 1.047 28 G CA 1.483 46.685 45.100 0.170 0.000 0.869 28 G HN 2.527 nan 8.290 nan 0.000 0.502 29 V N -4.549 115.482 119.914 0.195 0.000 3.007 29 V HA 0.908 5.029 4.120 0.000 0.000 0.311 29 V C -0.414 175.800 176.094 0.201 0.000 1.120 29 V CA -1.830 60.602 62.300 0.221 0.000 0.980 29 V CB 2.183 34.157 31.823 0.253 0.000 1.033 29 V HN 0.235 nan 8.190 nan 0.000 0.429 30 K N 3.200 123.709 120.400 0.181 0.000 2.559 30 K HA 0.609 4.929 4.320 0.000 0.000 0.249 30 K C -1.623 175.056 176.600 0.132 0.000 0.958 30 K CA -0.444 55.890 56.287 0.078 0.000 0.901 30 K CB 1.793 34.319 32.500 0.043 0.000 1.124 30 K HN 0.885 nan 8.250 nan 0.000 0.437 31 Y N -0.809 119.525 120.300 0.056 0.000 2.598 31 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 31 Y C -0.893 175.036 175.900 0.048 0.000 1.038 31 Y CA -1.305 56.831 58.100 0.061 0.000 1.100 31 Y CB 1.682 40.175 38.460 0.054 0.000 1.281 31 Y HN 0.338 nan 8.280 nan 0.000 0.488 32 D N 1.879 122.412 120.400 0.221 0.000 2.863 32 D HA 0.394 5.034 4.640 0.000 0.000 0.245 32 D C -1.596 174.818 176.300 0.189 0.000 1.211 32 D CA -0.265 53.815 54.000 0.132 0.000 0.888 32 D CB 1.948 42.791 40.800 0.070 0.000 1.483 32 D HN 0.746 nan 8.370 nan 0.000 0.533 33 I N 2.670 123.342 120.570 0.170 0.000 2.362 33 I HA 0.184 4.354 4.170 0.000 0.000 0.289 33 I C -0.336 175.832 176.117 0.085 0.000 0.994 33 I CA -0.695 60.686 61.300 0.136 0.000 1.158 33 I CB 1.815 39.903 38.000 0.145 0.000 1.315 33 I HN 0.206 nan 8.210 nan 0.000 0.451 34 D N 6.461 126.904 120.400 0.071 0.000 2.477 34 D HA 0.138 4.778 4.640 0.000 0.000 0.239 34 D C 0.597 176.923 176.300 0.043 0.000 1.102 34 D CA -0.493 53.538 54.000 0.051 0.000 0.901 34 D CB 1.283 42.110 40.800 0.045 0.000 1.026 34 D HN 0.369 nan 8.370 nan 0.000 0.515 35 L N 6.181 127.427 121.223 0.038 0.000 1.989 35 L HA 0.008 4.348 4.340 0.000 0.000 0.211 35 L C -0.972 175.913 176.870 0.025 0.000 1.071 35 L CA 2.057 56.915 54.840 0.031 0.000 0.749 35 L CB -1.272 40.803 42.059 0.027 0.000 0.890 35 L HN 0.292 nan 8.230 nan 0.000 0.431 36 P HA -0.123 nan 4.420 nan 0.000 0.216 36 P C 0.682 177.993 177.300 0.019 0.000 1.150 36 P CA 1.550 64.661 63.100 0.018 0.000 0.843 36 P CB -0.113 31.597 31.700 0.016 0.000 0.787 37 N N -1.174 117.540 118.700 0.022 0.000 2.270 37 N HA 0.057 4.797 4.740 0.000 0.000 0.198 37 N C -0.204 175.323 175.510 0.028 0.000 1.117 37 N CA 0.113 53.176 53.050 0.022 0.000 0.845 37 N CB -0.080 38.420 38.487 0.021 0.000 0.980 37 N HN 0.115 nan 8.380 nan 0.000 0.486 38 K N 0.532 120.951 120.400 0.031 0.000 3.148 38 K HA -0.222 4.099 4.320 0.000 0.000 0.267 38 K C -0.214 176.417 176.600 0.052 0.000 0.996 38 K CA 0.732 57.041 56.287 0.037 0.000 0.737 38 K CB -1.054 31.465 32.500 0.032 0.000 1.308 38 K HN 0.285 nan 8.250 nan 0.000 0.470 39 K N 0.557 120.992 120.400 0.059 0.000 2.426 39 K HA 0.557 4.877 4.320 0.000 0.000 0.251 39 K C -1.183 175.477 176.600 0.101 0.000 0.941 39 K CA -0.886 55.449 56.287 0.080 0.000 0.808 39 K CB 2.048 34.585 32.500 0.060 0.000 1.265 39 K HN -0.014 nan 8.250 nan 0.000 0.432 40 V N 3.126 123.129 119.914 0.147 0.000 2.525 40 V HA 0.361 4.481 4.120 0.000 0.000 0.299 40 V C -0.857 175.381 176.094 0.240 0.000 1.034 40 V CA -0.936 61.466 62.300 0.171 0.000 0.863 40 V CB 1.472 33.373 31.823 0.130 0.000 0.999 40 V HN 0.866 nan 8.190 nan 0.000 0.423 41 C N 6.292 125.720 119.300 0.213 0.000 2.329 41 C HA 0.736 5.196 4.460 0.000 0.000 0.329 41 C C 0.025 175.174 174.990 0.266 0.000 1.275 41 C CA -0.587 58.563 59.018 0.221 0.000 1.726 41 C CB 0.114 27.937 27.740 0.138 0.000 2.291 41 C HN 0.732 nan 8.230 nan 0.000 0.514 42 I N 2.507 123.268 120.570 0.318 0.000 2.499 42 I HA 0.352 4.522 4.170 0.000 0.000 0.288 42 I C -0.295 175.999 176.117 0.295 0.000 1.048 42 I CA -0.199 61.292 61.300 0.318 0.000 1.062 42 I CB 1.612 39.813 38.000 0.335 0.000 1.238 42 I HN 0.643 nan 8.210 nan 0.000 0.426 43 E N 5.269 125.601 120.200 0.220 0.000 2.113 43 E HA 0.597 4.947 4.350 0.000 0.000 0.273 43 E C -1.105 175.604 176.600 0.180 0.000 0.924 43 E CA -0.137 56.364 56.400 0.168 0.000 0.764 43 E CB 1.385 31.145 29.700 0.100 0.000 1.104 43 E HN 0.602 nan 8.360 nan 0.000 0.406 44 S N 3.092 118.915 115.700 0.205 0.000 2.587 44 S HA 0.172 4.642 4.470 0.000 0.000 0.269 44 S C -0.217 174.469 174.600 0.143 0.000 1.154 44 S CA -0.610 57.696 58.200 0.176 0.000 0.824 44 S CB 1.439 64.788 63.200 0.248 0.000 1.118 44 S HN 0.536 nan 8.310 nan 0.000 0.462 45 E N 0.730 120.950 120.200 0.034 0.000 2.447 45 E HA 0.134 4.484 4.350 0.000 0.000 0.195 45 E C -0.185 176.411 176.600 -0.006 0.000 1.028 45 E CA 0.349 56.747 56.400 -0.004 0.000 0.876 45 E CB -0.209 29.445 29.700 -0.077 0.000 0.885 45 E HN 0.670 nan 8.360 nan 0.000 0.500 46 H N 0.821 119.933 119.070 0.070 0.000 2.871 46 H HA 0.027 4.584 4.556 0.000 0.000 0.355 46 H C 0.863 176.212 175.328 0.035 0.000 1.092 46 H CA 0.272 56.343 56.048 0.038 0.000 1.420 46 H CB 0.635 30.408 29.762 0.018 0.000 1.400 46 H HN -0.043 nan 8.280 nan 0.000 0.604 47 S N 3.466 119.251 115.700 0.142 0.000 2.576 47 S HA -0.093 4.377 4.470 0.000 0.000 0.272 47 S C 1.607 176.188 174.600 -0.032 0.000 1.352 47 S CA -0.767 57.466 58.200 0.056 0.000 1.021 47 S CB 0.814 64.033 63.200 0.032 0.000 0.887 47 S HN 0.798 nan 8.310 nan 0.000 0.542 48 M N 0.974 120.502 119.600 -0.121 0.000 2.159 48 M HA -0.151 4.329 4.480 0.000 0.000 0.263 48 M C 0.829 177.047 176.300 -0.137 0.000 1.063 48 M CA 2.141 57.281 55.300 -0.266 0.000 1.110 48 M CB -1.693 30.683 32.600 -0.374 0.000 1.374 48 M HN 0.831 nan 8.290 nan 0.000 0.411 49 D N -0.064 120.277 120.400 -0.099 0.000 2.104 49 D HA -0.148 4.493 4.640 0.000 0.000 0.194 49 D C 1.779 178.034 176.300 -0.076 0.000 0.994 49 D CA 2.167 56.122 54.000 -0.075 0.000 0.830 49 D CB -0.424 40.346 40.800 -0.050 0.000 0.959 49 D HN 0.366 nan 8.370 nan 0.000 0.452 50 T N 0.381 114.895 114.554 -0.068 0.000 2.777 50 T HA -0.022 4.328 4.350 0.000 0.000 0.266 50 T C 2.016 176.626 174.700 -0.151 0.000 1.040 50 T CA 0.540 62.583 62.100 -0.095 0.000 1.141 50 T CB -0.238 68.585 68.868 -0.074 0.000 0.868 50 T HN 0.102 nan 8.240 nan 0.000 0.444 51 L N 0.383 121.518 121.223 -0.146 0.000 2.046 51 L HA -0.040 4.300 4.340 0.000 0.000 0.208 51 L C 2.440 179.080 176.870 -0.384 0.000 1.077 51 L CA 0.766 55.461 54.840 -0.243 0.000 0.747 51 L CB -0.574 41.388 42.059 -0.163 0.000 0.896 51 L HN 0.223 nan 8.230 nan 0.000 0.432 52 L N 0.318 121.393 121.223 -0.246 0.000 2.017 52 L HA -0.133 4.207 4.340 0.000 0.000 0.208 52 L C 2.662 179.427 176.870 -0.175 0.000 1.073 52 L CA 2.005 56.726 54.840 -0.199 0.000 0.745 52 L CB -0.668 41.389 42.059 -0.004 0.000 0.894 52 L HN 0.136 nan 8.230 nan 0.000 0.432 53 A N -1.644 121.094 122.820 -0.136 0.000 1.902 53 A HA -0.203 4.118 4.320 0.000 0.000 0.217 53 A C 2.263 179.765 177.584 -0.137 0.000 1.181 53 A CA 2.295 54.264 52.037 -0.113 0.000 0.623 53 A CB -1.217 17.728 19.000 -0.093 0.000 0.818 53 A HN 0.517 nan 8.150 nan 0.000 0.443 54 T N 0.506 114.953 114.554 -0.177 0.000 2.708 54 T HA -0.088 4.262 4.350 0.000 0.000 0.266 54 T C 1.801 176.385 174.700 -0.193 0.000 1.037 54 T CA 1.485 63.475 62.100 -0.184 0.000 1.146 54 T CB -0.384 68.353 68.868 -0.218 0.000 0.865 54 T HN 0.372 nan 8.240 nan 0.000 0.435 55 L N 0.393 121.466 121.223 -0.250 0.000 2.083 55 L HA -0.065 4.275 4.340 0.000 0.000 0.209 55 L C 2.546 179.324 176.870 -0.153 0.000 1.083 55 L CA 1.290 55.987 54.840 -0.238 0.000 0.752 55 L CB -0.442 41.407 42.059 -0.349 0.000 0.899 55 L HN 0.206 nan 8.230 nan 0.000 0.433 56 K N 0.153 120.476 120.400 -0.130 0.000 2.362 56 K HA -0.143 4.177 4.320 0.000 0.000 0.200 56 K C 1.892 178.449 176.600 -0.072 0.000 1.046 56 K CA 0.804 57.041 56.287 -0.082 0.000 0.952 56 K CB 0.018 32.479 32.500 -0.064 0.000 0.753 56 K HN 0.278 nan 8.250 nan 0.000 0.466 57 K N 0.165 120.513 120.400 -0.086 0.000 2.362 57 K HA -0.094 4.226 4.320 0.000 0.000 0.200 57 K C 1.991 178.553 176.600 -0.063 0.000 1.046 57 K CA 1.569 57.813 56.287 -0.072 0.000 0.952 57 K CB -0.076 32.375 32.500 -0.081 0.000 0.753 57 K HN 0.300 nan 8.250 nan 0.000 0.466 58 T N -2.759 111.753 114.554 -0.070 0.000 2.995 58 T HA 0.011 4.361 4.350 0.000 0.000 0.269 58 T C 1.588 176.263 174.700 -0.042 0.000 1.091 58 T CA 0.945 63.010 62.100 -0.058 0.000 1.128 58 T CB -0.068 68.761 68.868 -0.065 0.000 0.891 58 T HN 0.354 nan 8.240 nan 0.000 0.492 59 G N 1.085 109.862 108.800 -0.039 0.000 2.175 59 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 59 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 59 G C 0.083 174.970 174.900 -0.022 0.000 0.982 59 G CA 0.038 45.121 45.100 -0.028 0.000 0.641 59 G HN 0.613 nan 8.290 nan 0.000 0.527 60 K N 0.839 121.223 120.400 -0.026 0.000 2.090 60 K HA 0.550 4.870 4.320 0.000 0.000 0.250 60 K C 0.314 176.908 176.600 -0.009 0.000 1.004 60 K CA -0.262 56.015 56.287 -0.016 0.000 0.919 60 K CB 0.530 33.019 32.500 -0.019 0.000 1.045 60 K HN 0.093 nan 8.250 nan 0.000 0.471 61 T N 1.287 115.843 114.554 0.003 0.000 2.794 61 T HA 0.293 4.643 4.350 0.000 0.000 0.296 61 T C -0.057 174.659 174.700 0.028 0.000 0.949 61 T CA -0.459 61.649 62.100 0.014 0.000 1.101 61 T CB 0.397 69.276 68.868 0.018 0.000 0.905 61 T HN 0.148 nan 8.240 nan 0.000 0.516 62 V N 3.500 123.437 119.914 0.039 0.000 2.735 62 V HA 0.787 4.907 4.120 0.000 0.000 0.310 62 V C -0.091 176.080 176.094 0.127 0.000 1.061 62 V CA -0.876 61.471 62.300 0.079 0.000 0.913 62 V CB 2.155 34.004 31.823 0.043 0.000 1.005 62 V HN 1.057 nan 8.190 nan 0.000 0.428 63 S N 2.840 118.655 115.700 0.192 0.000 2.651 63 S HA 0.746 5.216 4.470 0.000 0.000 0.279 63 S C -1.507 173.275 174.600 0.304 0.000 1.148 63 S CA -0.751 57.571 58.200 0.203 0.000 0.837 63 S CB 1.982 65.254 63.200 0.120 0.000 1.138 63 S HN 0.649 nan 8.310 nan 0.000 0.478 64 Y N 1.083 121.407 120.300 0.040 0.000 2.328 64 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 64 Y C 0.226 176.044 175.900 -0.137 0.000 1.008 64 Y CA -1.335 56.676 58.100 -0.149 0.000 1.129 64 Y CB 0.954 39.314 38.460 -0.166 0.000 1.185 64 Y HN 0.709 nan 8.280 nan 0.000 0.476 65 L N 5.458 126.376 121.223 -0.509 0.000 2.607 65 L HA 0.378 4.718 4.340 0.000 0.000 0.228 65 L C 1.003 177.486 176.870 -0.645 0.000 1.123 65 L CA 0.456 55.041 54.840 -0.425 0.000 0.890 65 L CB -0.558 41.362 42.059 -0.232 0.000 1.103 65 L HN 0.983 nan 8.230 nan 0.000 0.468 66 G N 0.381 108.343 108.800 -1.397 0.000 2.631 66 G HA2 -0.174 3.786 3.960 0.000 0.000 0.504 66 G HA3 -0.174 3.786 3.960 0.000 0.000 0.504 66 G C -0.765 173.772 174.900 -0.605 0.000 1.306 66 G CA -0.920 43.531 45.100 -1.082 0.000 0.897 66 G HN -0.028 nan 8.290 nan 0.000 0.520 67 L N 0.554 121.616 121.223 -0.269 0.000 2.439 67 L HA 0.676 5.016 4.340 0.000 0.000 0.261 67 L C 0.825 177.605 176.870 -0.149 0.000 1.153 67 L CA -0.016 54.722 54.840 -0.170 0.000 0.808 67 L CB 0.948 42.944 42.059 -0.105 0.000 1.126 67 L HN 1.010 nan 8.230 nan 0.000 0.460 68 E N 0.000 120.127 120.200 -0.122 0.000 0.000 68 E HA 0.000 4.350 4.350 0.000 0.000 0.000 68 E CA 0.000 56.349 56.400 -0.084 0.000 0.000 68 E CB 0.000 29.657 29.700 -0.071 0.000 0.000 68 E HN 0.000 nan 8.360 nan 0.000 0.000